N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}-2-oxoacetamide

• ChemBase编号: 607016
• 分子式: C14H16N6O3S
• 平均质量: 348.38024
• 单一同位素质量: 348.1004594
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)C(=O)Nc1sc(nn1)CC)CC2
• Canonical SMILES: CCc1nnc(s1)NC(=O)C(=O)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C14H16N6O3S/c1-3-10-18-19-14(24-10)17-12(22)13(23)20-5-4-8-9(6-20)15-7(2)16-11(8)21/h3-6H2,1-2H3,(H,15,16,21)(H,17,19,22)
• InChIKey: PBIYJSDVCIHUBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}-2-oxoacetamide
• IUPAC传统名: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-{2-methyl-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}-2-oxoacetamide
• 别名: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(2-methyl-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7(3H)-yl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 9.097279
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8195709
• LogD (pH = 7.4): -0.8272818
• Log P: -0.81947005
• 摩尔折射率: 89.2803 cm^3
• 极化性: 32.127125 Å^3
• 极化表面积: 116.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.54
• LOG S: -2.59
• 极化表面积: 120.94 Å^2
• 可自由旋转的化学键: 3